Optimizing the molecular junction

[huixiaodemao0712]

Hi,

I have successfully constructed a molecular junction following the tutorial 'Building a molecular junction: Au-DTB-Au' step by step and the junction is similar to the picture.Before the calculations,how can I optimize the junction?


The more detail,the better because I major on experiments and know little about calculation.My version is 13.8.

Thank you !

                                                                                        Linda Wang

[kstokbro]

I recommend that you change it into a bulk system, fix the equivalent electrode atoms and relax the rest.
Check forinstance:
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/chap.mgo.relax.html#chap.mgo.relax.define